Dear Ifeffit Community,

I am struggling to generate the feff.inp file using the following .cif file (attached).

I am using py-Larch for this project.

I tried using these 2 functions: from larch.xrd.cif2feff import cif2feffinp and from larch.xrd.structure2feff import structure2feffinp.

For some reason both of them, they cannot seem to read the cif cluster file (attached).

The snippet of the code I am using is :
inp_file = cif2feffinp(cif_file, 'Sn', edge='K', absorber_site=1, version8=False)

I am trying to generating inp_file using feff6.

I keep getting the error output of inp_file: “# could not read CIF file”.

I am wondering if this is because the .cif file is bad or there is sthg else going on.

Any suggestions will be tremendously helpful.

Best regards,